Basic information
- CAS
3106-60-3- Standard SMILES
C[n+]1cccc(C(N)=O)c1- InChIKey
LDHMAVIPBRSVRG-UHFFFAOYSA-O- Molecular formula
- C7H9N2O+
- Average molar mass
- 137.16 g/mol
- Monoisotopic mass
- 137.07148792
Overview
1-methylnicotinamide is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent. It has a role as an anti-inflammatory agent, a mouse metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human urinary metabolite and an algal metabolite. It is functionally related to a nicotinamide.
Names & identifiers
- Preferred name
- 1-Methylnicotinamide
- IUPAC
- 1-methylpyridin-1-ium-3-carboxamide
- English name
- 1-methylpyridin-1-ium-3-carboxamide
- Molecular formula
- C7H9N2O+
- Molecular weight
- 137.16
Names & synonyms
1-methylnicotinamideTrigonellinamide3106-60-3N(1)-MethylnicotinamideTrigonellamide1-methylpyridin-1-ium-3-carboxamide3-(Aminocarbonyl)-1-methylpyridinium3-carbamoyl-1-methylpyridin-1-ium1-mna1-Methyl nicotinamidePyridinium, 3-(aminocarbonyl)-1-methyl-1-methyl-3-carbamoylpyridinium
Show more names
Trigonelline amideN-methyl-3-carboxamidepyridinium1-Methyl-3-(aminocarbonyl)pyridine-1-ium
UM47085BXCCHEBI:16797DTXSID10185019RefChem:76403DTXCID70107510Tria-662N1-Methylnicotinamide3-carbamoyl-1-methylpyridinium
Database identifiers
- CAS
3106-60-3- PubChem CID
- 457
- DTXSID
DTXSID10185019- ChEMBL
CHEMBL1209652、CHEMBL71733- ChEBI
CHEBI:16797- UNII
- UM47085BXC
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 47 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 1
- Complexity
- 136
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Solubility855 mg/mL
Physical DescriptionSolid
Collision Cross Section
126.4 Ų [M]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
126.2 Ų [M]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
126.1 Ų [M*]+
Physicochemical properties
- FDA UNII
- 47085 BXC · UM47085BXC
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite PathwaysNicotinate and nicotinamide metabolism
Suppliers17 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
杭州思诺达医药科技有限责任公司0571-87213919 17306812703 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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